4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile

C25H27ClN10O2 — CID 123649081

About 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile (PubChem CID 123649081) has the molecular formula C25H27ClN10O2 and a molecular weight of 535.01 g/mol. Its IUPAC name is 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile
• PubChem CID: 123649081
• Molecular Formula: C25H27ClN10O2
• Molecular Weight: 535.01 g/mol
• Exact Mass: 534.20
• IUPAC Name: 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile
• SMILES: [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN(C5(CCO)COC5)CC4)c3Cl)nn12
• InChI: InChI=1S/C25H27ClN10O2/c1-28-20-13-29-23-22(30-17-2-3-17)32-24(33-36(20)23)31-18-10-16(12-27)11-19(21(18)26)34-5-7-35(8-6-34)25(4-9-37)14-38-15-25/h10-11,13,17,37H,2-9,14-15H2,(H2,30,31,32,33)
• InChIKey: DJBPWTNIOLCJKP-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 131.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.01
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile?

The IUPAC name of 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile (CID 123649081) is 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN(C5(CCO)COC5)CC4)c3Cl)nn12.

What is the InChIKey of 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile?

The InChIKey is DJBPWTNIOLCJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN10O2/c1-28-20-13-29-23-22(30-17-2-3-17)32-24(33-36(20)23)31-18-10-16(12-27)11-19(21(18)26)34-5-7-35(8-6-34)25(4-9-37)14-38-15-25/h10-11,13,17,37H,2-9,14-15H2,(H2,30,31,32,33).

What are the key properties of 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile?

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile has a molecular weight of 535.01 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 123649081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).